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Ca8Pd3Au2

Alexandria ALEX

Alex-ID: agm005642646 · Space group: Cmmm (#65)

Basic Information

Formula
Ca8Pd3Au2
Alex-ID
agm005642646
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
364.62
ų
Cell a
5.0325
Å
Cell b
10.0913
Å
Cell c
8.7915
Å
α angle
125.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Pd3Au2
Ca
8.00 · 61.5%
Pd
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.6000
eV/atom
Corrected total energy
-45.9494
eV
Raw total energy
-45.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
4.8052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Ca3Au2 Ca5Pd2Au Ca3Pd2

Computed at

2023-06-18 16:33:05.070279

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642646).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005642646
data_agm005642646
_cell_length_a     5.03245
_cell_length_b     10.09128
_cell_length_c     8.79151
_cell_angle_alpha  125.24579
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.62241
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 1.00000 0.62127 0.24202 1.00000
  Ca2 Ca 0.00000 0.37873 0.75798 1.00000
  Ca3 Ca 1.00000 0.12145 0.24204 1.00000
  Ca4 Ca 0.00000 0.87855 0.75796 1.00000
  Ca5 Ca 0.50000 0.63024 0.75804 1.00000
  Ca6 Ca 0.50000 0.12753 0.75821 1.00000
  Ca7 Ca 0.50000 0.87247 0.24179 1.00000
  Ca8 Ca 0.50000 0.36976 0.24196 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.24820 0.99993 1.00000
  Pd3 Pd 1.00000 0.75180 0.00007 1.00000
  Au1 Au 0.50000 0.25043 0.50090 1.00000
  Au2 Au 0.50000 0.74957 0.49910 1.00000
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